1-benzyl-8-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 358488
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)C)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c(c1)C)OC)Cc1ccccc1
• InChI: InChI=1S/C26H33N3O4/c1-20-17-22(9-10-23(20)33-3)18-27-13-11-26(12-14-27)24(30)28(15-16-32-2)25(31)29(26)19-21-7-5-4-6-8-21/h4-10,17H,11-16,18-19H2,1-3H3
• InChIKey: AZLVFRVEGUDQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-methoxyethyl)-8-(4-methoxy-3-methylbenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.05056502
• LogD (pH = 7.4): 1.7800997
• Log P: 3.0098057
• 摩尔折射率: 128.1035 cm^3
• 极化性: 49.47809 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.59
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6